(butylsulfanyl)sodium

• ChemBase ID: 152736
• Molecular Formular: C4H9NaS
• Molecular Mass: 112.16903
• Monoisotopic Mass: 112.03226557
• SMILES: CCCCS[Na]
• Canonical SMILES: CCCCS[Na]
• InChI: InChI=1S/C4H10S.Na/c1-2-3-4-5;/h5H,2-4H2,1H3;/q;+1/p-1
• InChIKey: VTLWRSNWWLIJTQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (butylsulfanyl)sodium
• IUPAC Traditional name: (butylsulfanyl)sodium
• Synonyms: 1-Butanethiol sodium salt; Sodium 1-butanethiolate; 1-丁硫醇 钠盐; 1-丁烷硫醇钠

Database IDs

• CAS Number: 4779-86-6
• MDL Number: MFCD00043320
• Beilstein Number: 3594199
• PubChem SID: 24886171; 162246879
• PubChem CID: 3530993

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.3128
• LogD (pH = 7.4): 0.3128
• Log P: 0.3128
• Molar Refractivity: 27.4194 cm^3
• Polarizability: 12.7939825 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3263
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3263 8/PG 3

Product Information

• Purity: ≥95.0% (RT)
• Grade: technical
• Linear Formula: CH3CH2CH2CH2SNa

DETAILS

Sigma Aldrich - 71334

Other Notes
Salts of alkanethiols are versatile intermediates for the synthesis of various thiol esters and thioethers. In contrast to the stenchy gaseous or liquid thiols, the salts are easy to handle solids.; Alkanethiolates are strong nucleophiles and thus efficient reagents for SN2 type dealkylations of hindered esters and lactones1,2; Cleavage of aryl methyl ethers3,4
Packaging
10 g in glass bottle